1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine

C19H37NS — CID 144978460

IUPAC1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine
SMILESC=CCCSC1=CC=CCC1.CC.CCCN(C)CCC
InChIInChI=1S/C10H14S.C7H17N.C2H6/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-6-8(3)7-5-2;1-2/h2,4-5,7H,1,3,6,8-9H2;4-7H2,1-3H3;1-2H3
InChIKeyFLDPUJGWVWKXJX-UHFFFAOYSA-N
MW311.58 g/mol
LogP6.29
Rot. Bonds8

About 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine

1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine (PubChem CID 144978460) has the molecular formula C19H37NS and a molecular weight of 311.58 g/mol. Its IUPAC name is 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine
PubChem CID144978460
Molecular FormulaC19H37NS
Molecular Weight311.58 g/mol
Exact Mass311.26
IUPAC Name1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine
SMILESC=CCCSC1=CC=CCC1.CC.CCCN(C)CCC
InChIInChI=1S/C10H14S.C7H17N.C2H6/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-6-8(3)7-5-2;1-2/h2,4-5,7H,1,3,6,8-9H2;4-7H2,1-3H3;1-2H3
InChIKeyFLDPUJGWVWKXJX-UHFFFAOYSA-N
XLogP6.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

8-Diethylamino-4-butylthio-3-octene
CID 85898461
1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 60061033
2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine
CID 70879466
(Z)-N-ethyl-3-ethylsulfanyl-N-methylpent-3-en-1-amine
CID 118617237
4-ethenylsulfanyl-1-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]-3,6-dihydro-2H-pyridine
CID 129126917
4-ethenylsulfanyl-5-methyl-1-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]-3,6-dihydro-2H-pyridine
CID 129127064
ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-prop-1-enyl]-5-prop-2-enylidenethiomorpholine
CID 143411151
(3Z,5E)-N-methyl-5-methylsulfanyl-N-propylocta-3,5,7-trien-1-amine
CID 143866493
3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 144977057
ethane;(Z)-3-ethylsulfanyl-N-methyl-N-propylpent-3-en-1-amine
CID 145444632
ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium
CID 166750025
5-ethenyl-4-ethenylsulfanyl-1-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]-3,6-dihydro-2H-pyridine
CID 169960080

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine?
The IUPAC name of 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine (CID 144978460) is 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine is C=CCCSC1=CC=CCC1.CC.CCCN(C)CCC.
What is the InChIKey of 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine?
The InChIKey is FLDPUJGWVWKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.C7H17N.C2H6/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-6-8(3)7-5-2;1-2/h2,4-5,7H,1,3,6,8-9H2;4-7H2,1-3H3;1-2H3.
What are the key properties of 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine?
1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine has a molecular weight of 311.58 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfanylcyclohexa-1,3-diene;ethane;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 144978460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).