1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine

C14H21NS2 — CID 53474377

IUPAC1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine
SMILESC#CCN=C(SCC=C(C)C)SCC=C(C)C
InChIInChI=1S/C14H21NS2/c1-6-9-15-14(16-10-7-12(2)3)17-11-8-13(4)5/h1,7-8H,9-11H2,2-5H3
InChIKeyRLYMOMGSWBPNKT-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.37
Rot. Bonds5

About 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine

1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine (PubChem CID 53474377) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine.

Molecular Properties

Compound Name1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine
PubChem CID53474377
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Name1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine
SMILESC#CCN=C(SCC=C(C)C)SCC=C(C)C
InChIInChI=1S/C14H21NS2/c1-6-9-15-14(16-10-7-12(2)3)17-11-8-13(4)5/h1,7-8H,9-11H2,2-5H3
InChIKeyRLYMOMGSWBPNKT-UHFFFAOYSA-N
XLogP4.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N'-prop-2-ynylcarbamimidothioate
CID 86157299
N'-prop-2-ynylpropanimidamide
CID 54116821
3-methyl-1-prop-1-ynylsulfanylbut-2-ene
CID 12522271
prop-2-ynyl N'-ethylcarbamimidothioate
CID 126993394
N-(3-methylbut-2-enyl)propan-2-imine
CID 89289620
3-methylbut-2-enyl methanimidothioate
CID 155383674
3,6-dimethylhept-5-en-1-yn-3-ol
CID 154089288
3,4-dimethyl-N-prop-2-ynylpenta-2,4-dien-1-imine
CID 123274452
copper(1+);2-methylhept-2-ene
CID 154722359
2-methylhex-2-ene;oxalonitrile
CID 174896444
(2E)-2-methoxy-6-methylhepta-2,5-diene
CID 143367783
6,10-dimethylundec-9-en-1-yne
CID 175139097

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine?
The IUPAC name of 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine (CID 53474377) is 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine.
What is the SMILES notation for 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine?
The canonical SMILES for 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine is C#CCN=C(SCC=C(C)C)SCC=C(C)C.
What is the InChIKey of 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine?
The InChIKey is RLYMOMGSWBPNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-6-9-15-14(16-10-7-12(2)3)17-11-8-13(4)5/h1,7-8H,9-11H2,2-5H3.
What are the key properties of 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine?
1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine has a molecular weight of 267.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine is sourced from PubChem (CID 53474377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).