(1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol

C20H35NS2 — CID 139245705

IUPAC(1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol
SMILESC/C=C/C1=C/C/C(=C(\C)S)NCCCCCCCCCCCS1
InChIInChI=1S/C20H35NS2/c1-3-13-19-14-15-20(18(2)22)21-16-11-9-7-5-4-6-8-10-12-17-23-19/h3,13-14,21-22H,4-12,15-17H2,1-2H3/b13-3+,19-14-,20-18-
InChIKeyVIVGOUZDTCQUIE-PJCFLZPZSA-N
MW353.64 g/mol
LogP6.85
Rot. Bonds1

About (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol

(1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol (PubChem CID 139245705) has the molecular formula C20H35NS2 and a molecular weight of 353.64 g/mol. Its IUPAC name is (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol.

Molecular Properties

Compound Name(1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol
PubChem CID139245705
Molecular FormulaC20H35NS2
Molecular Weight353.64 g/mol
Exact Mass353.22
IUPAC Name(1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol
SMILESC/C=C/C1=C/C/C(=C(\C)S)NCCCCCCCCCCCS1
InChIInChI=1S/C20H35NS2/c1-3-13-19-14-15-20(18(2)22)21-16-11-9-7-5-4-6-8-10-12-17-23-19/h3,13-14,21-22H,4-12,15-17H2,1-2H3/b13-3+,19-14-,20-18-
InChIKeyVIVGOUZDTCQUIE-PJCFLZPZSA-N
XLogP6.85
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol with MolForge

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Launch Full Analysis

Related Compounds

11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol
CID 139245712
(9Z,12Z)-N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
CID 137473814
(3E)-N-hexyl-7-hexylsulfanylocta-3,7-dien-4-amine
CID 146589469
N-[2-[(Z)-octadec-9-enyl]sulfanylethyl]octadeca-9,12-dien-1-amine
CID 155642655
(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine
CID 174360543

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol?
The IUPAC name of (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol (CID 139245705) is (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol.
What is the SMILES notation for (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol?
The canonical SMILES for (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol is C/C=C/C1=C/C/C(=C(\C)S)NCCCCCCCCCCCS1.
What is the InChIKey of (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol?
The InChIKey is VIVGOUZDTCQUIE-PJCFLZPZSA-N. The full InChI is InChI=1S/C20H35NS2/c1-3-13-19-14-15-20(18(2)22)21-16-11-9-7-5-4-6-8-10-12-17-23-19/h3,13-14,21-22H,4-12,15-17H2,1-2H3/b13-3+,19-14-,20-18-.
What are the key properties of (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol?
(1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol has a molecular weight of 353.64 g/mol, XLogP of 6.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol is sourced from PubChem (CID 139245705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).