4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine

C8H16N2S — CID 65382385

IUPAC4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine
SMILESC#CCNC(CN)CCSC
InChIInChI=1S/C8H16N2S/c1-3-5-10-8(7-9)4-6-11-2/h1,8,10H,4-7,9H2,2H3
InChIKeyRSSGVMMOEHIDPE-UHFFFAOYSA-N
MW172.30 g/mol
LogP0.29
Rot. Bonds6

About 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine

4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine (PubChem CID 65382385) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine
PubChem CID65382385
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine
SMILESC#CCNC(CN)CCSC
InChIInChI=1S/C8H16N2S/c1-3-5-10-8(7-9)4-6-11-2/h1,8,10H,4-7,9H2,2H3
InChIKeyRSSGVMMOEHIDPE-UHFFFAOYSA-N
XLogP0.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine
CID 103088918
4-methylsulfanyl-2-N-propylbutane-1,2-diamine
CID 62065657
2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 62065687
4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine
CID 66270333
5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
CID 103088956
2-[(1-amino-4-ethylsulfanylbutan-2-yl)amino]ethanol
CID 116504150
4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 65193662
2-N-[(2-methylcyclopropyl)methyl]-5-methylsulfanylpentane-1,2-diamine
CID 103089057
2-N-(3-cyclopropylpropyl)-5-methylsulfanylpentane-1,2-diamine
CID 103089081
tert-butyl N-[(2R)-1-amino-4-methylsulfanylbutan-2-yl]carbamate;tert-butyl N-[(2R)-4-amino-1-methylsulfanylbutan-2-yl]carbamate
CID 158541004
1,4-bis(methylsulfanyl)-N-propan-2-ylbutan-2-amine
CID 156889533
2-N-butan-2-yl-5-methylsulfanylpentane-1,2-diamine
CID 103088925

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine?
The IUPAC name of 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine (CID 65382385) is 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine.
What is the SMILES notation for 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine?
The canonical SMILES for 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine is C#CCNC(CN)CCSC.
What is the InChIKey of 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine?
The InChIKey is RSSGVMMOEHIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-3-5-10-8(7-9)4-6-11-2/h1,8,10H,4-7,9H2,2H3.
What are the key properties of 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine?
4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine has a molecular weight of 172.30 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine is sourced from PubChem (CID 65382385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).