(4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol

C11H23NO2S2 — CID 95196945

IUPAC(4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol
SMILESC[C@](O)(CCCO)CNC1CSCCSC1
InChIInChI=1S/C11H23NO2S2/c1-11(14,3-2-4-13)9-12-10-7-15-5-6-16-8-10/h10,12-14H,2-9H2,1H3/t11-/m0/s1
InChIKeyNAYRSVHJRKMYMN-NSHDSACASA-N
MW265.44 g/mol
LogP0.95
Rot. Bonds6

About (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol

(4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol (PubChem CID 95196945) has the molecular formula C11H23NO2S2 and a molecular weight of 265.44 g/mol. Its IUPAC name is (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol.

Molecular Properties

Compound Name(4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol
PubChem CID95196945
Molecular FormulaC11H23NO2S2
Molecular Weight265.44 g/mol
Exact Mass265.12
IUPAC Name(4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol
SMILESC[C@](O)(CCCO)CNC1CSCCSC1
InChIInChI=1S/C11H23NO2S2/c1-11(14,3-2-4-13)9-12-10-7-15-5-6-16-8-10/h10,12-14H,2-9H2,1H3/t11-/m0/s1
InChIKeyNAYRSVHJRKMYMN-NSHDSACASA-N
XLogP0.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol?
The IUPAC name of (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol (CID 95196945) is (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol.
What is the SMILES notation for (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol?
The canonical SMILES for (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol is C[C@](O)(CCCO)CNC1CSCCSC1.
What is the InChIKey of (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol?
The InChIKey is NAYRSVHJRKMYMN-NSHDSACASA-N. The full InChI is InChI=1S/C11H23NO2S2/c1-11(14,3-2-4-13)9-12-10-7-15-5-6-16-8-10/h10,12-14H,2-9H2,1H3/t11-/m0/s1.
What are the key properties of (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol?
(4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol has a molecular weight of 265.44 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(1,4-dithiepan-6-ylamino)-4-methylpentane-1,4-diol is sourced from PubChem (CID 95196945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).