(E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol

C11H21NS2 — CID 107460113

IUPAC(E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol
SMILESCC1(C)CCN(C/C=C/CS)CCS1
InChIInChI=1S/C11H21NS2/c1-11(2)5-7-12(8-10-14-11)6-3-4-9-13/h3-4,13H,5-10H2,1-2H3/b4-3+
InChIKeyPFTLFJQNJJFMCG-ONEGZZNKSA-N
MW231.43 g/mol
LogP2.69
Rot. Bonds3

About (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol

(E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol (PubChem CID 107460113) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol
PubChem CID107460113
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name(E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol
SMILESCC1(C)CCN(C/C=C/CS)CCS1
InChIInChI=1S/C11H21NS2/c1-11(2)5-7-12(8-10-14-11)6-3-4-9-13/h3-4,13H,5-10H2,1-2H3/b4-3+
InChIKeyPFTLFJQNJJFMCG-ONEGZZNKSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol (CID 107460113) is (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol is CC1(C)CCN(C/C=C/CS)CCS1.
What is the InChIKey of (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol?
The InChIKey is PFTLFJQNJJFMCG-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H21NS2/c1-11(2)5-7-12(8-10-14-11)6-3-4-9-13/h3-4,13H,5-10H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol?
(E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol has a molecular weight of 231.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol is sourced from PubChem (CID 107460113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).